1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one

C17H22F2N6O — CID 133427836

IUPAC1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2ccc3nnc(C(F)F)n3n2)CC1
InChIInChI=1S/C17H22F2N6O/c18-16(19)17-21-20-13-4-5-14(22-25(13)17)23-9-6-12(7-10-23)11-24-8-2-1-3-15(24)26/h4-5,12,16H,1-3,6-11H2
InChIKeyMDVIDSOKUOACFD-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.29
Rot. Bonds4

About 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one

1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one (PubChem CID 133427836) has the molecular formula C17H22F2N6O and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one
PubChem CID133427836
Molecular FormulaC17H22F2N6O
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1CCN(c2ccc3nnc(C(F)F)n3n2)CC1
InChIInChI=1S/C17H22F2N6O/c18-16(19)17-21-20-13-4-5-14(22-25(13)17)23-9-6-12(7-10-23)11-24-8-2-1-3-15(24)26/h4-5,12,16H,1-3,6-11H2
InChIKeyMDVIDSOKUOACFD-UHFFFAOYSA-N
XLogP2.29
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(difluoromethyl)-6-(3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365897
3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149757
2-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126851790
3-(difluoromethyl)-6-(3,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365890
1-[[1-[5-(methylsulfanylmethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70764539
1-[[(7R)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one
CID 124806557
3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133465360
5,6-dimethyl-3-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941167
1-[[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 14554102
4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 133430043
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326124
3-(difluoromethyl)-6-(2,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133428251

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one (CID 133427836) is 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one is O=C1CCCCN1CC1CCN(c2ccc3nnc(C(F)F)n3n2)CC1.
What is the InChIKey of 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one?
The InChIKey is MDVIDSOKUOACFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O/c18-16(19)17-21-20-13-4-5-14(22-25(13)17)23-9-6-12(7-10-23)11-24-8-2-1-3-15(24)26/h4-5,12,16H,1-3,6-11H2.
What are the key properties of 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one?
1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one has a molecular weight of 364.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one is sourced from PubChem (CID 133427836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).